(2,4,6-trifluorophenyl)boronic acid

C6H4BF3O2 — CID 2779329

IUPAC(2,4,6-trifluorophenyl)boronic acid
SMILESOB(O)c1c(F)cc(F)cc1F
InChIInChI=1S/C6H4BF3O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,11-12H
InChIKeyIPEIGKHHSZFAEW-UHFFFAOYSA-N
MW175.90 g/mol
LogP-0.22
Rot. Bonds1

About (2,4,6-trifluorophenyl)boronic acid

(2,4,6-trifluorophenyl)boronic acid (PubChem CID 2779329) has the molecular formula C6H4BF3O2 and a molecular weight of 175.90 g/mol. Its IUPAC name is (2,4,6-trifluorophenyl)boronic acid.

Molecular Properties

Compound Name(2,4,6-trifluorophenyl)boronic acid
PubChem CID2779329
Molecular FormulaC6H4BF3O2
Molecular Weight175.90 g/mol
Exact Mass176.03
IUPAC Name(2,4,6-trifluorophenyl)boronic acid
SMILESOB(O)c1c(F)cc(F)cc1F
InChIInChI=1S/C6H4BF3O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,11-12H
InChIKeyIPEIGKHHSZFAEW-UHFFFAOYSA-N
XLogP-0.22
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.90
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trifluorophenyl)boronic acid?
The IUPAC name of (2,4,6-trifluorophenyl)boronic acid (CID 2779329) is (2,4,6-trifluorophenyl)boronic acid.
What is the SMILES notation for (2,4,6-trifluorophenyl)boronic acid?
The canonical SMILES for (2,4,6-trifluorophenyl)boronic acid is OB(O)c1c(F)cc(F)cc1F.
What is the InChIKey of (2,4,6-trifluorophenyl)boronic acid?
The InChIKey is IPEIGKHHSZFAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BF3O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,11-12H.
What are the key properties of (2,4,6-trifluorophenyl)boronic acid?
(2,4,6-trifluorophenyl)boronic acid has a molecular weight of 175.90 g/mol, XLogP of -0.22, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trifluorophenyl)boronic acid is sourced from PubChem (CID 2779329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).